[(1R)-2-(4-fluorophenyl)-1-[(1-prop-2-enoylpyrrolidin-3-yl)oxycarbonylamino]ethyl]boronic acid

C16H20BFN2O5 — CID 142596190

IUPAC[(1R)-2-(4-fluorophenyl)-1-[(1-prop-2-enoylpyrrolidin-3-yl)oxycarbonylamino]ethyl]boronic acid
SMILESC=CC(=O)N1CCC(OC(=O)N[C@@H](Cc2ccc(F)cc2)B(O)O)C1
InChIInChI=1S/C16H20BFN2O5/c1-2-15(21)20-8-7-13(10-20)25-16(22)19-14(17(23)24)9-11-3-5-12(18)6-4-11/h2-6,13-14,23-24H,1,7-10H2,(H,19,22)/t13?,14-/m0/s1
InChIKeyPDTODOSYTYSMAH-KZUDCZAMSA-N
MW350.16 g/mol
LogP0.26
Rot. Bonds6

About [(1R)-2-(4-fluorophenyl)-1-[(1-prop-2-enoylpyrrolidin-3-yl)oxycarbonylamino]ethyl]boronic acid

[(1R)-2-(4-fluorophenyl)-1-[(1-prop-2-enoylpyrrolidin-3-yl)oxycarbonylamino]ethyl]boronic acid (PubChem CID 142596190) has the molecular formula C16H20BFN2O5 and a molecular weight of 350.16 g/mol. Its IUPAC name is [(1R)-2-(4-fluorophenyl)-1-[(1-prop-2-enoylpyrrolidin-3-yl)oxycarbonylamino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(4-fluorophenyl)-1-[(1-prop-2-enoylpyrrolidin-3-yl)oxycarbonylamino]ethyl]boronic acid
PubChem CID142596190
Molecular FormulaC16H20BFN2O5
Molecular Weight350.16 g/mol
Exact Mass350.14
IUPAC Name[(1R)-2-(4-fluorophenyl)-1-[(1-prop-2-enoylpyrrolidin-3-yl)oxycarbonylamino]ethyl]boronic acid
SMILESC=CC(=O)N1CCC(OC(=O)N[C@@H](Cc2ccc(F)cc2)B(O)O)C1
InChIInChI=1S/C16H20BFN2O5/c1-2-15(21)20-8-7-13(10-20)25-16(22)19-14(17(23)24)9-11-3-5-12(18)6-4-11/h2-6,13-14,23-24H,1,7-10H2,(H,19,22)/t13?,14-/m0/s1
InChIKeyPDTODOSYTYSMAH-KZUDCZAMSA-N
XLogP0.26
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.16
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-fluorophenyl)-1-[(1-prop-2-enoylpyrrolidin-3-yl)oxycarbonylamino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(4-fluorophenyl)-1-[(1-prop-2-enoylpyrrolidin-3-yl)oxycarbonylamino]ethyl]boronic acid (CID 142596190) is [(1R)-2-(4-fluorophenyl)-1-[(1-prop-2-enoylpyrrolidin-3-yl)oxycarbonylamino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(4-fluorophenyl)-1-[(1-prop-2-enoylpyrrolidin-3-yl)oxycarbonylamino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(4-fluorophenyl)-1-[(1-prop-2-enoylpyrrolidin-3-yl)oxycarbonylamino]ethyl]boronic acid is C=CC(=O)N1CCC(OC(=O)N[C@@H](Cc2ccc(F)cc2)B(O)O)C1.
What is the InChIKey of [(1R)-2-(4-fluorophenyl)-1-[(1-prop-2-enoylpyrrolidin-3-yl)oxycarbonylamino]ethyl]boronic acid?
The InChIKey is PDTODOSYTYSMAH-KZUDCZAMSA-N. The full InChI is InChI=1S/C16H20BFN2O5/c1-2-15(21)20-8-7-13(10-20)25-16(22)19-14(17(23)24)9-11-3-5-12(18)6-4-11/h2-6,13-14,23-24H,1,7-10H2,(H,19,22)/t13?,14-/m0/s1.
What are the key properties of [(1R)-2-(4-fluorophenyl)-1-[(1-prop-2-enoylpyrrolidin-3-yl)oxycarbonylamino]ethyl]boronic acid?
[(1R)-2-(4-fluorophenyl)-1-[(1-prop-2-enoylpyrrolidin-3-yl)oxycarbonylamino]ethyl]boronic acid has a molecular weight of 350.16 g/mol, XLogP of 0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-fluorophenyl)-1-[(1-prop-2-enoylpyrrolidin-3-yl)oxycarbonylamino]ethyl]boronic acid is sourced from PubChem (CID 142596190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).